NCID-ZINC05052841

MMsINC code: MMs02434196

• Type: Neutral
• Formula: C₅H₁₅N₅+2
• SMILES: [NH2+]=C(NCCC)NC(=[NH2+])N
• InChI: InChI=1/C5H13N5/c1-2-3-9-5(8)10-4(6)7/h2-3H2,1H3,(H6,6,7,8,9,10)/p+2

Potential Energy
Epot(MMFF94)=-119.747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.21 g/mol
• logS: -0.82057
• SlogP: -4.2355
• Reactive groups: 0

Topological Properties

• Globularity: 0.0409914
• Sterimol/B1: 2.59106
• Sterimol/B2: 2.74691
• Sterimol/B3: 2.99321
• Sterimol/B4: 3.49104
• Sterimol/L: 12.9395

Surface and Volume Properties

• Accessible surface: 366.242
• Positive charged surface: 314.011
• Negative charged surface: 52.2309
• Volume: 153.75
• Hydrophobic surface: 131.756
• Hydrophilic surface: 234.486

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 5
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1